(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

C33H44N4O3 — CID 10152874

IUPAC(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCC(C)CCN[C@@H](Cc1ccncc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C33H44N4O3/c1-24(2)15-20-35-29(21-26-16-18-34-19-17-26)31(38)36-30(32(39)37-33(3,4)5)22-25-11-13-28(14-12-25)40-23-27-9-7-6-8-10-27/h6-14,16-19,24,29-30,35H,15,20-23H2,1-5H3,(H,36,38)(H,37,39)/t29-,30-/m0/s1
InChIKeyPREULUSGERMCBN-KYJUHHDHSA-N
MW544.74 g/mol
LogP4.85
Rot. Bonds14

About (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 10152874) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID10152874
Molecular FormulaC33H44N4O3
Molecular Weight544.74 g/mol
Exact Mass544.34
IUPAC Name(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCC(C)CCN[C@@H](Cc1ccncc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C33H44N4O3/c1-24(2)15-20-35-29(21-26-16-18-34-19-17-26)31(38)36-30(32(39)37-33(3,4)5)22-25-11-13-28(14-12-25)40-23-27-9-7-6-8-10-27/h6-14,16-19,24,29-30,35H,15,20-23H2,1-5H3,(H,36,38)(H,37,39)/t29-,30-/m0/s1
InChIKeyPREULUSGERMCBN-KYJUHHDHSA-N
XLogP4.85
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 58582960
3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide
CID 10311810
N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10289838
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide
CID 10289421
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
CID 57177271
N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide
CID 18352019
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
CID 70298628
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
CID 57178359
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (CID 10152874) is (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is CC(C)CCN[C@@H](Cc1ccncc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is PREULUSGERMCBN-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H44N4O3/c1-24(2)15-20-35-29(21-26-16-18-34-19-17-26)31(38)36-30(32(39)37-33(3,4)5)22-25-11-13-28(14-12-25)40-23-27-9-7-6-8-10-27/h6-14,16-19,24,29-30,35H,15,20-23H2,1-5H3,(H,36,38)(H,37,39)/t29-,30-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 544.74 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 10152874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).